1-(5-hexyl-2,4-dihydroxyphenyl)ethan-1-one

• ChemBase ID: 79504
• Molecular Formular: C14H20O3
• Molecular Mass: 236.3068
• Monoisotopic Mass: 236.1412445
• SMILES: O=C(c1cc(c(cc1O)O)CCCCCC)C
• Canonical SMILES: CCCCCCc1cc(C(=O)C)c(cc1O)O
• InChI: InChI=1S/C14H20O3/c1-3-4-5-6-7-11-8-12(10(2)15)14(17)9-13(11)16/h8-9,16-17H,3-7H2,1-2H3
• InChIKey: VHAHDEBHRBHPIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-hexyl-2,4-dihydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(5-hexyl-2,4-dihydroxyphenyl)ethanone
• Synonyms: 1-(5-hexyl-2,4-dihydroxyphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD00100628
• PubChem SID: 162044267
• PubChem CID: 227118

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.309035
• LogD (pH = 7.4): 4.237557
• Log P: 4.3100276
• Molar Refractivity: 68.4688 cm^3
• Polarizability: 26.242321 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 8.137554